10.2312/VCBM.20191248Molecular Sombreros: Abstract Visualization of Binding Sites within ProteinsSchatz, Karsten Krone, Michael Bauer, Tabea L. Ferrario, Valerio Pleiss, Jürgen Ertl, Thomas The Eurographics Association2019978-3-03868-081-92070-5786https://diglib.eg.org/bitstream/handle/10.2312/vcbm20191248/225-237.pdf13 pagesWe present a novel abstract visualization for the binding sites of proteins. Binding sites play an essential role in enzymatic reactions and are, thus, often investigated in structural biology. They are typically located within cavities. The shape and properties of the cavity influence whether and how easily a substrate can reach the active site where the reaction is triggered. Molecular surface visualizations can help to analyze the accessibility of binding sites, but are typically prone to visual clutter. Our novel abstract visualization shows the cavity containing the binding site as well as the surface region directly surrounding the cavity entrance in a simplified manner. The resulting visualization resembles a hat, where the brim depicts the surrounding surface region and the crown the cavity. Hence, we dubbed our abstraction Molecular Sombrero, using the Spanish term for 'hat'. Our abstraction is less cluttered than traditional molecular surface visualizations. It highlights important parameters, like cavity diameter, by mapping them to the shape of the sombrero. The visual abstraction also facilitates an easy side-by-side comparison of different data sets. We show the applicability of our Molecular Sombreros to different real-world use cases.Eurographics Workshop on Visual Computing for Biology and MedicineMolecular Visualization (II) 225237Karsten Schatz, Michael Krone, Tabea L. Bauer, Valerio Ferrario, Jürgen Pleiss, and Thomas ErtlCCS Concepts: Human-centered computing --> Scientific visualization; Applied computing --> Molecular structural biology Humancentered computing Scientific visualization Applied computing Molecular structural biology225-237Paper